Information card for entry 4028865

Structure parameters

• Chemical name: (E)-3-(3-methoxybenzylidene)-2-methylisoindolin-1-one
• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: N1(C)C(=O)c2ccccc2C\1=C/c1cc(OC)ccc1
• Title of publication: Reductive Coupling of Phthalimides with Ketones and Aldehydes by Low-Valent Titanium: One-Pot Synthesis of Alkylideneisoindolin-1-ones
• Authors of publication: Naoki Kise; Yusuke Kawano; Toshihiko Sakurai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12453 - 12459
• a: 8.5149 ± 0.0012 Å
• b: 8.6262 ± 0.0013 Å
• c: 10.788 ± 0.002 Å
• α: 110.318 ± 0.009°
• β: 103.934 ± 0.007°
• γ: 101.948 ± 0.008°
• Cell volume: 683.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No